Crystallography Open Database

Information card for entry 1554269

Preview

Coordinates	1554269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H104 O26 S3
Calculated formula	C76 H84 O26 S3
SMILES	[C@]12([C@@]3([C@H]([C@]([C@H](CC(=O)OC)[C@]1([C@H]1CC[C@@]4(C(=C(C(=O)O[C@H]4c4cocc4)C4=C5C6=C([C@@]7([C@]8(C[C@@](C)([C@@H]7OC(=O)C(C)C)[C@H](CC(=O)OC)[C@@]8(C)[C@H]6CC[C@@]5(C)[C@H](c5ccoc5)OC4=O)OC(=O)C(C)C)O)O)C1=C3O)C)C)(C)C2)OC(=O)C(C)C)O)OC(=O)C(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.O
Title of publication	Scaffold diversity-oriented synthesis of limonoid dimers: discovery of an axially chiral agent within vivoanti-breast cancer activity
Authors of publication	Li, Wan-Shan; Yang, Yang; Liu, Jun-Jun; Shen, Li; Shi, Zhi; Wu, Jun
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	7
Pages of publication	1079
a	13.7347 ± 0.0009 Å
b	21.989 ± 0.0014 Å
c	13.7372 ± 0.0011 Å
α	90°
β	110.63 ± 0.007°
γ	90°
Cell volume	3882.8 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1566
Residual factor for significantly intense reflections	0.1161
Weighted residual factors for significantly intense reflections	0.2152
Weighted residual factors for all reflections included in the refinement	0.2368
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
237081 (current)	2019-11-24	cif/ Adding structures of 1554269, 1554270, 1554271, 1554272, 1554273, 1554274, 1554275 via cif-deposit CGI script.	1554269.cif